10-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 1-O-methyl decanedioate

C40H60N6O16 — CID 131972212

IUPAC10-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 1-O-methyl decanedioate
SMILESCOC(=O)CCCCCCCCC(=O)OCCn1c(=O)n(CCO)c(=O)n(CCOC(=O)CCn2c(=O)n(CCC(=O)OC)c(=O)n(CC(=O)CCC3CCCCC3)c2=O)c1=O
InChIInChI=1S/C40H60N6O16/c1-59-31(49)14-10-5-3-4-6-11-15-33(51)61-26-23-44-36(54)43(22-25-47)37(55)45(38(44)56)24-27-62-34(52)19-21-42-35(53)41(20-18-32(50)60-2)39(57)46(40(42)58)28-30(48)17-16-29-12-8-7-9-13-29/h29,47H,3-28H2,1-2H3
InChIKeyJDIVSMVBFIKIAO-UHFFFAOYSA-N
MW880.95 g/mol
LogP-0.39
Rot. Bonds28

About 10-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 1-O-methyl decanedioate

10-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 1-O-methyl decanedioate (PubChem CID 131972212) has the molecular formula C40H60N6O16 and a molecular weight of 880.95 g/mol. Its IUPAC name is 10-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 1-O-methyl decanedioate.

Molecular Properties

Compound Name10-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 1-O-methyl decanedioate
PubChem CID131972212
Molecular FormulaC40H60N6O16
Molecular Weight880.95 g/mol
Exact Mass880.41
IUPAC Name10-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 1-O-methyl decanedioate
SMILESCOC(=O)CCCCCCCCC(=O)OCCn1c(=O)n(CCO)c(=O)n(CCOC(=O)CCn2c(=O)n(CCC(=O)OC)c(=O)n(CC(=O)CCC3CCCCC3)c2=O)c1=O
InChIInChI=1S/C40H60N6O16/c1-59-31(49)14-10-5-3-4-6-11-15-33(51)61-26-23-44-36(54)43(22-25-47)37(55)45(38(44)56)24-27-62-34(52)19-21-42-35(53)41(20-18-32(50)60-2)39(57)46(40(42)58)28-30(48)17-16-29-12-8-7-9-13-29/h29,47H,3-28H2,1-2H3
InChIKeyJDIVSMVBFIKIAO-UHFFFAOYSA-N
XLogP-0.39
TPSA274.50 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.95
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 10-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 1-O-methyl decanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 1-O-methyl decanedioate?
The IUPAC name of 10-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 1-O-methyl decanedioate (CID 131972212) is 10-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 1-O-methyl decanedioate.
What is the SMILES notation for 10-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 1-O-methyl decanedioate?
The canonical SMILES for 10-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 1-O-methyl decanedioate is COC(=O)CCCCCCCCC(=O)OCCn1c(=O)n(CCO)c(=O)n(CCOC(=O)CCn2c(=O)n(CCC(=O)OC)c(=O)n(CC(=O)CCC3CCCCC3)c2=O)c1=O.
What is the InChIKey of 10-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 1-O-methyl decanedioate?
The InChIKey is JDIVSMVBFIKIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N6O16/c1-59-31(49)14-10-5-3-4-6-11-15-33(51)61-26-23-44-36(54)43(22-25-47)37(55)45(38(44)56)24-27-62-34(52)19-21-42-35(53)41(20-18-32(50)60-2)39(57)46(40(42)58)28-30(48)17-16-29-12-8-7-9-13-29/h29,47H,3-28H2,1-2H3.
What are the key properties of 10-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 1-O-methyl decanedioate?
10-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 1-O-methyl decanedioate has a molecular weight of 880.95 g/mol, XLogP of -0.39, 28 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 1-O-methyl decanedioate is sourced from PubChem (CID 131972212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).